Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

(2013) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

(2013) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the Generalized Connectivity-Based Hierarchy to Biomonomers: Enthalpies of Formation of Cysteine and Methionine

(2013) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

(2013) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

(2013) Branko Ruscic et al.   THEORETICAL CHEMISTRY ACCOUNTS

Thorough theoretical search of conformations of neutral, protonated and deprotonated glutamine in gas phase

(2013) Rui Pang et al.   Computational and Theoretical Chemistry

Explicitly correlated Wn theory: W1-F12 and W2-F12

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods

(2012) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Deprotonation of the Peptide Backbone for Tripeptides and Their Methyl Esters with Hydrogen and Methyl Side Chains

(2012) Samantha S. Bokatzian-Johnson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fundamental Thermochemical Properties of Amino Acids: Gas-Phase and Aqueous Acidities and Gas-Phase Heats of Formation

(2012) Michele L. Stover et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental and Theoretical Observation of Different Intramolecular H-bonds in Lysine Conformations

(2012) Bram Boeckx et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The enthalpy of formation of methionine revisited

(2012) María Victoria Roux et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A simple DFT-based diagnostic for nondynamical correlation

(2012) Uma R. Fogueri et al.   THEORETICAL CHEMISTRY ACCOUNTS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

(2011) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains

(2011) Natércia F. Brás et al.   Journal of Chemical Theory and Computation

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

(2011) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

Experimental and Computational Thermochemical Study ofN-Benzylalanines

(2011) Rafael Notario et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

(2011) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids

(2011) Lingbiao Meng et al.   Computational and Theoretical Chemistry

Conformational equilibrium in alanine: Focal-point analysis and ab initio limit

(2011) Roman M. Balabin   Computational and Theoretical Chemistry

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gn theory

(2011) Larry A. Curtiss et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and SemiexperimentalReStructures

(2010) Heather M. Jaeger et al.   Journal of Chemical Theory and Computation

Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models

(2010) Jinliang Jiang et al.   Journal of Chemical Theory and Computation

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

(2010) Bun Chan et al.   Journal of Chemical Theory and Computation

The gas phase conformers and vibrational spectra of valine, leucine and isoleucine: An ab initio study

(2010) Supaporn Dokmaisrijan et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Computational Thermochemical Study of Sulfur-Containing Amino Acids:l-Cysteine,l-Cystine, andl-Cysteine-Derived Radicals. S−S, S−H, and C−S Bond Dissociation Enthalpies

(2010) Maria Victoria Roux et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental and Computational Thermochemical Study of α-Alanine (DL) and β-Alanine

(2010) Manuel A. V. Ribeiro da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

(2009) Roman M. Balabin   CHEMICAL PHYSICS LETTERS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainties in scaling factors forab initiovibrational zero-point energies

(2009) Karl K. Irikura et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Conformers of Gaseous Cysteine

(2009) Jeremiah J. Wilke et al.   Journal of Chemical Theory and Computation

Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins

(2009) H. Valdes et al.   Journal of Chemical Theory and Computation

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds†

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†

(2009) David Gruzman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformers of gaseous threonine

(2009) Tamás Szidarovszky et al.   MOLECULAR PHYSICS

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Revision of standard molar enthalpies of formation of glycine and l-alanine in the gaseous phase on the basis of theoretical calculations

(2008) Olga V. Dorofeeva et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS